Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 12
Results: 20
Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1307, doi. 10.1002/jcc.20403
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DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1263, doi. 10.1002/jcc.20412
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Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1278, doi. 10.1002/jcc.20413
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Electronic structure of iron(II)–porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor).
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1338, doi. 10.1002/jcc.20400
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The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1398, doi. 10.1002/jcc.20450
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Spin states in polynuclear clusters: The [Fe<sub>2</sub>O<sub>2</sub>] core of the methane monooxygenase active site.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1223, doi. 10.1002/jcc.20409
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Foreword.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1221, doi. 10.1002/jcc.20445
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Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1240, doi. 10.1002/jcc.20411
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DFT calculations of <sup>57</sup>Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1292, doi. 10.1002/jcc.20402
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Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochrome c oxidase, a particularly challenging case.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1373, doi. 10.1002/jcc.20448
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On the accuracy of density functional theory for iron—sulfur clusters.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1385, doi. 10.1002/jcc.20449
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Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1324, doi. 10.1002/jcc.20398
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QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1352, doi. 10.1002/jcc.20446
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On the O<sub>2</sub> binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1363, doi. 10.1002/jcc.20447
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A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1446, doi. 10.1002/jcc.20427
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Metal–thiolate bonds in bioinorganic chemistry.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1415, doi. 10.1002/jcc.20451
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Performance of DFT in modeling electronic and structural properties of cobalamins.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1429, doi. 10.1002/jcc.20454
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A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1438, doi. 10.1002/jcc.20455
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Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1454, doi. 10.1002/jcc.20456
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QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1463, doi. 10.1002/jcc.20426
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